Mathematical modeling of temperature and pressure effects on permeability, diffusivity and solubility in polymeric and mixed matrix membranes

Maghami, Saeid; Mehrabani-Zeinabad, Arjomand; Sánchez‐Laínez, Javier; Zornoza, Beatriz; Téllez, Carlos; Coronas, Joaquı́n

doi:10.1016/j.ces.2019.04.037

Cited by 34 publications

(25 citation statements)

References 45 publications

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“…Development and implementation of efficient, hybrid and adaptive resolution multiscale molecular simulation methods [125,292,293,294,295,296,297,298] may in many cases be necessary for the systematic study of microscopic behavior at the interfaces in composite materials and mixed matrix membranes and for further advancement of the materials-by-design target. In this direction it would be worthwhile to study many technologically and commercially important polymer-based nanocomposite membranes [299,300,301,302,303,304,305] such as Matrimid-based ones [306,307,308], incorporating a number of potential inorganic fillers. Multiscale molecular simulation strategies in the area of next generation multicomponent nanostructured materials are important in identifying how the fillers can be tailored towards an optimum selectivity and permeability behavior, investigating a number of crucial factors such as the effects of the size and the dispersity of the fillers and nanoparticles in the terminal properties as well as the influence of the morphology and surface treatment on the behavior and stability of the multicomponent membrane.…”

Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

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With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.

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Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

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“…Several modelling approaches have been developed to minimize the time-consuming and costly experiments and to predict the performance of MMMs and MMMs with a third component [19][20][21][22][23]. On the other hand, the performance of membranes depends upon the operating parameters like pressure and temperature.…”

Section: Introductionmentioning

confidence: 99%

“…In the literature, very limited studies are reported to address the pressure dependency of gas transport. Maghami et al [21] modified the Van't Hoff-Arrhenius equation to model the transport of gas through MMM, using the corresponding experimental data at 35°C in the feed pressure range from 2 to 12 atm. They found 5.1% AARE for 300 data points.…”

Section: Introductionmentioning

confidence: 99%

Composite amine mixed matrix membranes for high-pressure CO₂-CH₄separation: synthesis, characterization and performance evaluation

et al. 2020

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The key challenge in the synthesis of composite mixed matrix membrane (MMMs) is the incompatible membrane fabrication using porous support in the dry–wet phase inversion technique. The key objective of this research is to synthesize thin composite ternary (amine) mixed matrix membranes on microporous support by incorporating 10 wt% of carbon molecular sieve (CMS) and 5–15 wt% of diethanolamine (DEA) in polyethersulfone (PES) dope solution for the separation of carbon dioxide (CO 2 ) from methane (CH 4 ) at high-pressure applications. The developed membranes were evaluated for their morphological structure, thermal and mechanical stabilities, functional groups, as well as for CO 2 -CH 4 separation performance at high pressure (10–30 bar). The results showed that the developed membranes have asymmetric structure, and they are mechanically strong at 30 bar. This new class of PES/CMS/DEA composite MMMs exhibited improved gas permeance compared to pure PES composite polymeric membrane. CO 2 -CH 4 perm-selectivity enhanced from 8.15 to 16.04 at 15 wt% of DEA at 30 bar pressure. The performance of amine composite MMMs is theoretically predicted using a modified Maxwell model. The predictions were in good agreement with experimental data after applying the optimized values with AARE % = ∼less than 2% and R 2 = 0.99.

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“…In particular, polymer blending is a simple approach to combine the advantages of a highly permeable and a highly selective polymer pair to improve the properties of polymer membranes [7,8,9,10]. Besides, it has been shown that the incorporation of inorganic particles (e.g., silica, MOFs, zeolites) to a polymer matrix can improve the separation performance, mechanical properties, and control the aging and plasticization of the membranes [11,12,13,14].…”

Section: Introductionmentioning

confidence: 99%

Influence of Blend Composition and Silica Nanoparticles on the Morphology and Gas Separation Performance of PU/PVA Blend Membranes

et al. 2019

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Polymer blending and mixed-matrix membranes are well-known modification techniques for tuning the gas separation properties of polymer membranes. Here, we studied the gas separation performance of mixed-matrix membranes (MMMs) based on the polyurethane/poly(vinyl alcohol) (PU/PVA) blend containing silica nanoparticles. Pure (CO2, CH4, N2, O2) and mixed-gas (CO2/N2 and CO2/CH4) permeability experiments were carried out at 10 bar and 35 °C. Poly(vinyl alcohol) (PVA) with a molecular weight of 200 kDa (PVA200) was blended with polyurethane (PU) to increase the CO2 solubility, while the addition of silica particles to the PU/PVA blend membranes augmented the CO2 separation performance. The SEM images of the membranes showed that the miscibility of the blend improved by increasing the PVA contents. The membrane containing 10 wt % of PVA200 (PU/PVA200–10) exhibited the highest CO2/N2~32.6 and CO2/CH4~9.5 selectivities among other blend compositions, which increased to 45.1 and 15.2 by incorporating 20 wt % nano-silica particles.

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Mathematical modeling of temperature and pressure effects on permeability, diffusivity and solubility in polymeric and mixed matrix membranes

Cited by 34 publications

References 45 publications

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Composite amine mixed matrix membranes for high-pressure CO₂-CH₄separation: synthesis, characterization and performance evaluation

Influence of Blend Composition and Silica Nanoparticles on the Morphology and Gas Separation Performance of PU/PVA Blend Membranes

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Mathematical modeling of temperature and pressure effects on permeability, diffusivity and solubility in polymeric and mixed matrix membranes

Cited by 34 publications

References 45 publications

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Composite amine mixed matrix membranes for high-pressure CO2-CH4separation: synthesis, characterization and performance evaluation

Influence of Blend Composition and Silica Nanoparticles on the Morphology and Gas Separation Performance of PU/PVA Blend Membranes

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Composite amine mixed matrix membranes for high-pressure CO₂-CH₄separation: synthesis, characterization and performance evaluation